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ENAMINE-ZINC02005602

 MMsINC code: MMs01247510
Type: Neutral
Formula: C13H10BrNO4S
SMILES:   Brc1ccc(S(=O)(=O)Nc2ccccc2C(O)=O)cc1
InChI:   InChI=1/C13H10BrNO4S/c14-9-5-7-10(8-6-9)20(18,19)15-12-4-2-1-3-11(12)13(16)17/h1-8,15H,(H,16,17)

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Potential Energy
Epot(MMFF94)=46.6132 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.196 g/mol  logS: -4.10651  SlogP: 2.9481  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.330903  Sterimol/B1: 3.01751  Sterimol/B2: 4.2791  Sterimol/B3: 5.42214
  Sterimol/B4: 6.4136  Sterimol/L: 11.7457 
 
 Surface and Volume Properties
  Accessible surface: 492.009  Positive charged surface: 202.052  Negative charged surface: 289.957  Volume: 262.375
  Hydrophobic surface: 337.348  Hydrophilic surface: 154.661
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01247511
ENAMINE-ZINC02005602